期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 21, 期 46, 页码 25535-25547出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp04284a
关键词
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资金
- Ministry of Science and Technology of China [2017YFA0204800, 2017YFB0701600]
- National Natural Science Foundation of China [51761145013, 21673149, 21703145]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- Fund for Innovative Re-search Teams of Jiangsu Higher Education Institutions
- Jiangsu Key Laboratory for Carbon Based Functional Materials and Devices
- Collaborative Innovation Center of Suzhou Nano Science and Technology
In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for the oxygen reduction reaction (ORR) and the nitrogen reduction reaction (NRR). The 2D binary compound strategy for designing ORR electro-catalysts shows promising applications, which benefits from abundant intrinsic catalytic sites for the adsorption of reaction intermediates. And with the activated B site strategy for designing NRR electro-catalysts, several novel NRR electro-catalysts with extremely low limiting potential are developed. Computational-simulation-driven material design from a bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.
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